Qin Jing, Guo Hui-Zhen, Cao Li-Ping
Key Laboratory of Pesticides and Chemical Biology of the Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2007 Dec 6;64(Pt 1):o37-8. doi: 10.1107/S1600536807062472.
In the title compound, C(24)H(29)Br(2)N(5)O(6), a glycoluril derivative, the 1,4-dibromo-benzene ring is fused to the seven-membered ring of the glycoluril unit containing two N atoms. The two five-membered rings in the glycoluril unit are approximately planar and the dihedral angle between them is 69.8 (2)°. The six-membered ring containing three N atoms adopts a chair conformation. The crystal packing is stabilized by an inter-molecular non-classical C-H⋯O hydrogen bond and a weak C-H⋯π inter-action. Both of the ester groups are found to be disordered over two positions. The occupancies of the disordered positions were refined to 0.73(1):0.27(1) and 0.56(1):0.44(1).
在标题化合物C₂₄H₂₉Br₂N₅O₆(一种甘脲衍生物)中,1,4 - 二溴苯环与含有两个氮原子的甘脲单元的七元环稠合。甘脲单元中的两个五元环近似平面,它们之间的二面角为69.8 (2)°。含有三个氮原子的六元环呈椅式构象。晶体堆积通过分子间非经典C - H⋯O氢键和弱C - H⋯π相互作用得以稳定。发现两个酯基在两个位置上无序。无序位置的占有率精修后为0.73(1):0.27(1)和0.56(1):0.44(1)。